4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C30H42N2O5 — CID 144685643

About 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 144685643) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• PubChem CID: 144685643
• Molecular Formula: C30H42N2O5
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.31
• IUPAC Name: 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• SMILES: CCC=C(CCC(C)C)Oc1ccnc2cc(OCCCC(=O)N3CCC4(CC3)COC4)c(OC)cc12
• InChI: InChI=1S/C30H42N2O5/c1-5-7-23(10-9-22(2)3)37-26-11-14-31-25-19-28(27(34-4)18-24(25)26)36-17-6-8-29(33)32-15-12-30(13-16-32)20-35-21-30/h7,11,14,18-19,22H,5-6,8-10,12-13,15-17,20-21H2,1-4H3
• InChIKey: PSIPJQCXUVNIQF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The IUPAC name of 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 144685643) is 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

What is the SMILES notation for 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The canonical SMILES for 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is CCC=C(CCC(C)C)Oc1ccnc2cc(OCCCC(=O)N3CCC4(CC3)COC4)c(OC)cc12.

What is the InChIKey of 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The InChIKey is PSIPJQCXUVNIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-5-7-23(10-9-22(2)3)37-26-11-14-31-25-19-28(27(34-4)18-24(25)26)36-17-6-8-29(33)32-15-12-30(13-16-32)20-35-21-30/h7,11,14,18-19,22H,5-6,8-10,12-13,15-17,20-21H2,1-4H3.

What are the key properties of 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 510.68 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 144685643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).